2-(benzotriazol-2-yl)-5-[[4,6-bis[4-(benzotriazol-2-yl)-3-hydroxyphenoxy]-1,3,5-triazin-2-yl]oxy]phenol

C39H24N12O6 — CID 70287304

IUPAC2-(benzotriazol-2-yl)-5-[[4,6-bis[4-(benzotriazol-2-yl)-3-hydroxyphenoxy]-1,3,5-triazin-2-yl]oxy]phenol
SMILESOc1cc(Oc2nc(Oc3ccc(-n4nc5ccccc5n4)c(O)c3)nc(Oc3ccc(-n4nc5ccccc5n4)c(O)c3)n2)ccc1-n1nc2ccccc2n1
InChIInChI=1S/C39H24N12O6/c52-34-19-22(13-16-31(34)49-43-25-7-1-2-8-26(25)44-49)55-37-40-38(56-23-14-17-32(35(53)20-23)50-45-27-9-3-4-10-28(27)46-50)42-39(41-37)57-24-15-18-33(36(54)21-24)51-47-29-11-5-6-12-30(29)48-51/h1-21,52-54H
InChIKeyDOCBFEBOTLPCNR-UHFFFAOYSA-N
MW756.70 g/mol
LogP6.57
Rot. Bonds9

About 2-(benzotriazol-2-yl)-5-[[4,6-bis[4-(benzotriazol-2-yl)-3-hydroxyphenoxy]-1,3,5-triazin-2-yl]oxy]phenol

2-(benzotriazol-2-yl)-5-[[4,6-bis[4-(benzotriazol-2-yl)-3-hydroxyphenoxy]-1,3,5-triazin-2-yl]oxy]phenol (PubChem CID 70287304) has the molecular formula C39H24N12O6 and a molecular weight of 756.70 g/mol. Its IUPAC name is 2-(benzotriazol-2-yl)-5-[[4,6-bis[4-(benzotriazol-2-yl)-3-hydroxyphenoxy]-1,3,5-triazin-2-yl]oxy]phenol.

Molecular Properties

Compound Name2-(benzotriazol-2-yl)-5-[[4,6-bis[4-(benzotriazol-2-yl)-3-hydroxyphenoxy]-1,3,5-triazin-2-yl]oxy]phenol
PubChem CID70287304
Molecular FormulaC39H24N12O6
Molecular Weight756.70 g/mol
Exact Mass756.19
IUPAC Name2-(benzotriazol-2-yl)-5-[[4,6-bis[4-(benzotriazol-2-yl)-3-hydroxyphenoxy]-1,3,5-triazin-2-yl]oxy]phenol
SMILESOc1cc(Oc2nc(Oc3ccc(-n4nc5ccccc5n4)c(O)c3)nc(Oc3ccc(-n4nc5ccccc5n4)c(O)c3)n2)ccc1-n1nc2ccccc2n1
InChIInChI=1S/C39H24N12O6/c52-34-19-22(13-16-31(34)49-43-25-7-1-2-8-26(25)44-49)55-37-40-38(56-23-14-17-32(35(53)20-23)50-45-27-9-3-4-10-28(27)46-50)42-39(41-37)57-24-15-18-33(36(54)21-24)51-47-29-11-5-6-12-30(29)48-51/h1-21,52-54H
InChIKeyDOCBFEBOTLPCNR-UHFFFAOYSA-N
XLogP6.57
TPSA219.18 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500756.70
LogP ≤ 56.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

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Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-2-yl)-5-[[4,6-bis[4-(benzotriazol-2-yl)-3-hydroxyphenoxy]-1,3,5-triazin-2-yl]oxy]phenol?
The IUPAC name of 2-(benzotriazol-2-yl)-5-[[4,6-bis[4-(benzotriazol-2-yl)-3-hydroxyphenoxy]-1,3,5-triazin-2-yl]oxy]phenol (CID 70287304) is 2-(benzotriazol-2-yl)-5-[[4,6-bis[4-(benzotriazol-2-yl)-3-hydroxyphenoxy]-1,3,5-triazin-2-yl]oxy]phenol.
What is the SMILES notation for 2-(benzotriazol-2-yl)-5-[[4,6-bis[4-(benzotriazol-2-yl)-3-hydroxyphenoxy]-1,3,5-triazin-2-yl]oxy]phenol?
The canonical SMILES for 2-(benzotriazol-2-yl)-5-[[4,6-bis[4-(benzotriazol-2-yl)-3-hydroxyphenoxy]-1,3,5-triazin-2-yl]oxy]phenol is Oc1cc(Oc2nc(Oc3ccc(-n4nc5ccccc5n4)c(O)c3)nc(Oc3ccc(-n4nc5ccccc5n4)c(O)c3)n2)ccc1-n1nc2ccccc2n1.
What is the InChIKey of 2-(benzotriazol-2-yl)-5-[[4,6-bis[4-(benzotriazol-2-yl)-3-hydroxyphenoxy]-1,3,5-triazin-2-yl]oxy]phenol?
The InChIKey is DOCBFEBOTLPCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24N12O6/c52-34-19-22(13-16-31(34)49-43-25-7-1-2-8-26(25)44-49)55-37-40-38(56-23-14-17-32(35(53)20-23)50-45-27-9-3-4-10-28(27)46-50)42-39(41-37)57-24-15-18-33(36(54)21-24)51-47-29-11-5-6-12-30(29)48-51/h1-21,52-54H.
What are the key properties of 2-(benzotriazol-2-yl)-5-[[4,6-bis[4-(benzotriazol-2-yl)-3-hydroxyphenoxy]-1,3,5-triazin-2-yl]oxy]phenol?
2-(benzotriazol-2-yl)-5-[[4,6-bis[4-(benzotriazol-2-yl)-3-hydroxyphenoxy]-1,3,5-triazin-2-yl]oxy]phenol has a molecular weight of 756.70 g/mol, XLogP of 6.57, 9 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-2-yl)-5-[[4,6-bis[4-(benzotriazol-2-yl)-3-hydroxyphenoxy]-1,3,5-triazin-2-yl]oxy]phenol is sourced from PubChem (CID 70287304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).